Том 28, номер 05, статья № 2
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Аннотация:
Представлен краткий обзор алгоритмов вычисления уровней энергии симметричных 4–6-атомных молекул. Рассмотрены вопросы выбора координат, формы поверхности потенциальной энергии, формы оператора кинетической энергии и способов решения многомерного стационарного уравнения Шредингера. Построен оператор кинетической энергии для молекул типа AB4 во внутренних массово-независимых координатах.
Ключевые слова:
колебательные уровни энергии, поверхность потенциальной энергии, оператор кинетической энергии, инфракрасные спектры, вариационные расчеты
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